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Title: Materials Data on Fe6O5F7 by Materials Project

Abstract

Fe6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe+2.83+ sites. In the first Fe+2.83+ site, Fe+2.83+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. Both Fe–O bond lengths are 2.02 Å. All Fe–F bond lengths are 2.19 Å. In the second Fe+2.83+ site, Fe+2.83+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There is one shorter (1.91 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.12 Å. In the third Fe+2.83+ site, Fe+2.83+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. Theremore » are a spread of Fe–F bond distances ranging from 2.07–2.24 Å. In the fourth Fe+2.83+ site, Fe+2.83+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.08 Å) and one longer (2.26 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.83+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms.« less

Publication Date:
Other Number(s):
mp-1178314
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe6O5F7; F-Fe-O
OSTI Identifier:
1662936
DOI:
https://doi.org/10.17188/1662936

Citation Formats

The Materials Project. Materials Data on Fe6O5F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662936.
The Materials Project. Materials Data on Fe6O5F7 by Materials Project. United States. doi:https://doi.org/10.17188/1662936
The Materials Project. 2020. "Materials Data on Fe6O5F7 by Materials Project". United States. doi:https://doi.org/10.17188/1662936. https://www.osti.gov/servlets/purl/1662936. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662936,
title = {Materials Data on Fe6O5F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe+2.83+ sites. In the first Fe+2.83+ site, Fe+2.83+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. Both Fe–O bond lengths are 2.02 Å. All Fe–F bond lengths are 2.19 Å. In the second Fe+2.83+ site, Fe+2.83+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There is one shorter (1.91 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.12 Å. In the third Fe+2.83+ site, Fe+2.83+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.24 Å. In the fourth Fe+2.83+ site, Fe+2.83+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.08 Å) and one longer (2.26 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.83+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms.},
doi = {10.17188/1662936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}